GENERAL INFO

Title: /mechanism_and_profile/I5 I5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C40H49CuN3O5
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -2290.30225555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7096 6.0282 -0.4156 11.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.3673 -212.6629 -219.0780 34.3438 -2.9875 16.5780

JOB |

Energies

Energy Value Units
SCF Done: -2290.30225556 Eh
Zero-point correction 0.831315 Eh
Thermal correction to Energy 0.879991 Eh
Thermal correction to Enthalpy 0.880935 Eh
Thermal correction to Gibbs Free Energy 0.748102 Eh
Sum of electronic and zero-point Energies -2289.470941 Eh
Sum of electronic and thermal Energies -2289.422264 Eh
Sum of electronic and thermal Enthalpies -2289.421320 Eh
Sum of electronic and thermal Free Energies -2289.554154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7096 6.0282 -0.4156 11.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.3673 -212.6628 -219.0780 34.3438 -2.9876 16.5779

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